An ab initio study on substituent and cooperative effects in bifurcated fluorine bonds
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Physics"
DOI: 10.1080/00268976.2016.1257828
Abstract: ABSTRACT Bifurcated fluorine bond (BFB) interactions are studied in model binary complexes pairing N-formyl formamide derivatives and FX molecules (X = F, CN, NC, CF3 and CCH) by means of ab initio calculations. The calculated… read more here.
Keywords: bifurcated fluorine; study substituent; substituent cooperative; initio study ... See more keywords
DFT Study on the Substituent Effect of Anticancer Picoline-Diazido-Pt(IV) Compounds
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Oncology"
DOI: 10.3389/fonc.2021.749178
Abstract: The geometric structure of azido Pt(IV) compounds containing picoline was calculated by using density functional theory(DFT) at the LSDA/SDD level. The ESP distribution shows the possible reaction sites of the compounds. In addition, the frequency… read more here.
Keywords: dft study; anticancer picoline; study substituent; effect anticancer ... See more keywords